5-异丁基-1,3-二甲基巴比妥酸 | 7435-61-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 5-异丁基-1,3-二甲基巴比妥酸
• 英文名称: 5-isobutyl-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
• 英文别名: 5-Isobutyl-1,3-dimethylbarbituric acid；1,3-dimethyl-5-(2-methylpropyl)-1,3-diazinane-2,4,6-trione
• CAS: 7435-61-2
• 化学式: C₁₀H₁₆N₂O₃
• 分子量: 212.249
• InChiKey: NFQAQKVFBFWVKQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  57.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5-异丁基-1,3-二甲基巴比妥酸 在 samarium diiodide 、 水 、 对甲苯磺酸 作用下， 以 四氢呋喃 、 氯仿 为溶剂， 反应 2.02h， 以82%的产率得到5-isobutyl-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
  参考文献：
  名称：

  Switching between Reaction Pathways by an Alcohol Cosolvent Effect: SmI₂–Ethylene Glycol vs SmI₂–H₂O Mediated Synthesis of Uracils

  摘要：

  A chemoselective switch between reaction pathways by an alcohol cosolvent effect in a general SmI2-mediated synthesis of uracil derivatives is described. The method relies on the use of coordinating solvents to increase the redox potential of Sm(II) and results in a chemoselective 1,2-reduction (SmI2H2O) or 1,2-migration via in situ generated N-acyliminium ions (SmI(2)ethylene glycol, EG). This work exploits the mild conditions of the SmI2-mediated monoreduction of barbituric acids and offers an attractive protocol for the synthesis of uracil derivatives with biological activity from readily accessible building blocks.

  DOI：

  10.1021/ol502775w
• 作为产物：
  描述：

  1,3-dimethyl-5-(2-methylpropylidene)pyrimidine-2,4,6(1H,3H,5H)-trione 在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 反应 2.08h， 以5.33 g的产率得到5-异丁基-1,3-二甲基巴比妥酸
  参考文献：
  名称：

  使用 SmI2/H2O 选择性还原巴比妥酸：四面体加合物的合成、反应性和结构分析

  摘要：

  留下深刻印象：自 1864 年 Adolf von Baeyer 里程碑式的发现以来，巴比妥酸在有机合成中发挥了重要作用。本文描述了巴比妥酸首次化学选择性单还原为相应的半缩醛胺。该方法通过通用的单电子转移极性反转机制提供单环和双环半缩醛胺产物。

  DOI：

  10.1002/anie.201306484

文献信息

• SILANE COUPLING COMPOUNDS AND MEDICAL AND/OR DENTAL CURABLE COMPOSITIONS COMPRISING THE SAME
  申请人：KABUSHIKI KAISHA SHOFU

  公开号：US20190300552A1

  公开（公告）日：2019-10-03

  The present invention relate to a novel silane coupling agent and a medical and/or dental curable composition comprising the same. It is an object of the present invention to provide a novel silane coupling agent that imparts high affinity to a radical polymerizable monomer, thereby imparting high mechanical strength, flexibility and durability when used for a medical and/or dental curable composition, and an inorganic filler surface-treated with the novel silane coupling agent and a novel medical and/or dental curable composition. A silane coupling agent including repeating units such as a urethane bond and polyethylene glycol (ether bond) at a specific position is used.

  本发明涉及一种新型硅烷偶联剂以及包括该偶联剂的医用和/或牙科可固化组合物。本发明的目的是提供一种新型硅烷偶联剂，使其对自由基聚合单体具有高亲和力，从而在用于医用和/或牙科可固化组合物时赋予高机械强度、柔韧性和耐久性，并且包括经新型硅烷偶联剂表面处理的无机填料和新型医用和/或牙科可固化组合物。该硅烷偶联剂包括在特定位置具有尿素键和聚乙二醇（醚键）等重复单元。
• Sequential one-pot bimetallic Ir(<scp>iii</scp>)/Pd(<scp>0</scp>) catalysed mono-/bis-alkylation and spirocyclisation processes of 1,3-dimethylbarbituric acid and allenes
  作者：Christian Löfberg、Ronald Grigg、Ann Keep、Andrew Derrick、Visuvanathar Sridharan、Colin Kilner

  DOI：10.1039/b614098j

  日期：——

  Microwave assisted indirect functionalization of alcohols with 1,3-dimethylbarbituric acid followed by spirocyclisation employing a sequential one-pot Ir(III)/Pd(0) catalysed process, involving the formation of three new C–C bonds, one spirocyclic ring and one di- or tri-substituted exocyclic alkene, is described.

  微波辅助下，通过一步连续的Ir(III)/Pd(0)催化反应，利用1,3-二甲基巴比妥酸对醇进行间接官能团化，随后进行螺环化反应，涉及形成三个新的C–C键、一个螺环结构以及一个二取代或三取代的环外烯烃，这一过程得以描述。
• DENTAL CEMENT
  申请人：KURARAY NORITAKE DENTAL INC.

  公开号：US20170135909A1

  公开（公告）日：2017-05-18

  The present invention provides a dental cement that exhibits excellent adhesiveness to dentin and has high mechanical strength. The present invention relates to a multi-part dental cement containing: an asymmetric acrylamide-methacrylic acid ester compound (a); an acid group-containing (meth)acrylic polymerizable monomer (b); a hydrophobic crosslinkable polymerizable monomer (c); a chemical polymerization initiator (d); and a filler (e). The asymmetric acrylamide-methacrylic acid ester compound (a) is represented by the following general formula (1): where X is an optionally substituted, linear or branched C 1 to C 6 aliphatic group or an optionally substituted aromatic group, the aliphatic group is optionally interrupted by at least one linking group selected from the group consisting of —O—, —S—, —CO—, —CO—O—, —O—CO—, —NR 1 —, —CO—NR 1 —, —NR 1 —CO—, —CO—O—NR 1 —, —O—CO—NR 1 —, and —NR 1 —CO—NR 1 —, and R 1 is a hydrogen atom or an optionally substituted, linear or branched C 1 to C 6 aliphatic group.

  本发明提供一种对牙本质具有良好粘附性并具有高机械强度的牙科水泥。本发明涉及一种含有多部分的牙科水泥，包括：一种不对称的丙烯酰胺-甲基丙烯酸酯化合物（a）；一种含酸基的（甲基）丙烯酸聚合单体（b）；一种疏水性交联聚合单体（c）；一种化学聚合引发剂（d）；和一种填料（e）。不对称的丙烯酰胺-甲基丙烯酸酯化合物（a）由以下一般式（1）表示：其中X是可选择取代的线性或支链的C1到C6脂肪族基团或可选择取代的芳香族基团，脂肪族基团可选择地被来自由—O—、—S—、—CO—、—CO—O—、—O—CO—、—NR1—、—CO—NR1—、—NR1—CO—、—CO—O—NR1—、—O—CO—NR1—和—NR1—CO—NR1—组成的至少一种连接基团中断，且R1是氢原子或可选择取代的线性或支链的C1到C6脂肪族基团。
• DENTAL ADHESIVE
  申请人：KURARAY NORITAKE DENTAL INC.

  公开号：US20170196778A1

  公开（公告）日：2017-07-13

  The present invention provides a dental adhesive exhibiting excellent initial bond strength and bond durability to both enamel and dentin. The present invention relates to a dental adhesive containing: an asymmetric acrylamide-methacrylic acid ester compound (a); an acid group-containing (meth)acrylic polymerizable monomer (b); and a water-soluble polymerizable monomer (c). The asymmetric acrylamide-methacrylic acid ester compound (a) is represented by the following general formula (1): where X is an optionally substituted, linear or branched C 1 to C 6 aliphatic group or an optionally substituted aromatic group, the aliphatic group is optionally interrupted by at least one linking group selected from the group consisting of —O—, —S—, —CO—, —CO—O—, —O—CO—, —NR 1 —, —CO—NR 1 —, —NR 1 —CO—, —CO—O—NR 1 —, —O—CO—NR 1 —, and —NR 1 —CO—NR 1 —, and R 1 is a hydrogen atom or an optionally substituted, linear or branched C 1 to C 6 aliphatic group.

  本发明提供了一种牙科粘接剂，具有优异的初始粘接强度和对牙釉质和牙本质的粘接耐久性。本发明涉及一种含有以下成分的牙科粘接剂：不对称丙烯酰胺-甲基丙烯酸酯化合物（a）；含酸基的（甲基）丙烯酸聚合单体（b）；以及水溶性聚合单体（c）。不对称丙烯酰胺-甲基丙烯酸酯化合物（a）由下述一般式（1）表示：其中X是可选择取代的线性或支链状的C1到C6脂肪族基或可选择取代的芳香族基，所述脂肪族基可被来自由—O—、—S—、—CO—、—CO—O—、—O—CO—、—NR1—、—CO—NR1—、—NR1—CO—、—CO—O—NR1—、—O—CO—NR1—和—NR1—CO—NR1—组成的至少一个连接基中断，R1为氢原子或可选择取代的线性或支链状的C1到C6脂肪族基。
• MULTI-PART DENTAL CEMENT
  申请人：KURARAY NORITAKE DENTAL INC.

  公开号：US20190262240A1

  公开（公告）日：2019-08-29

  The present invention provides a dental cement showing excellent storage stability, undergoing little change in paste properties during long-term storage, and having a small solidification risk during long-term storage. The present invention relates to a multi-part dental cement comprising: a first paste comprising an acid group-containing (meth)acrylic polymerizable monomer (a), a polyfunctional (meth)acrylic polymerizable monomer (b) containing no acid group, an oxidizing agent (c-1) of a chemical polymerization initiator, and a filler (d); and a second paste comprising a polyfunctional (meth)acrylic polymerizable monomer (b) containing no acid group, a reducing agent (c-2) of a chemical polymerization initiator, and a filler (e), wherein the filler (d) is treated with a surface treatment agent and has an average particle diameter of 0.01 to 50.0 μm, the surface treatment agent comprises a silane coupling agent (A) represented by the general formula (1) and an organosilazane (B) represented by the general formula (2).

  本发明提供了一种牙科水泥，具有出色的储存稳定性，在长期储存期间，其糊剂性能变化很小，并且在长期储存期间固化风险较小。本发明涉及一种多部分牙科水泥，包括：第一糊剂，包括含有酸基的（甲基）丙烯酸聚合单体（a），不含酸基的多官能团（甲基）丙烯酸聚合单体（b），化学聚合引发剂的氧化剂（c-1），和填料（d）；以及第二糊剂，包括不含酸基的多官能团（甲基）丙烯酸聚合单体（b），化学聚合引发剂的还原剂（c-2），和填料（e），其中填料（d）经过表面处理剂处理，平均粒径为0.01至50.0μm，表面处理剂包括通式（1）表示的硅烷偶联剂（A）和通式（2）表示的有机硅氮烷（B）。